2-ethylsulfanyl-3-phosphonobutanedioic acid

Name: 2-ethylsulfanyl-3-phosphonobutanedioic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₆H₁₁O₇PS — CID 21478380

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC2-ethylsulfanyl-3-phosphonobutanedioic acid

SMILESCCSC(C(=O)O)C(C(=O)O)P(=O)(O)O

InChIInChI=1S/C6H11O7PS/c1-2-15-4(6(9)10)3(5(7)8)14(11,12)13/h3-4H,2H2,1H3,(H,7,8)(H,9,10)(H2,11,12,13)

InChIKeyYMKJJNPESJXCGM-UHFFFAOYSA-N

MW258.19 g/mol

LogP-0.18

Rot. Bonds6

About 2-ethylsulfanyl-3-phosphonobutanedioic acid

2-ethylsulfanyl-3-phosphonobutanedioic acid (PubChem CID 21478380) has the molecular formula C₆H₁₁O₇PS and a molecular weight of 258.19 g/mol. Its IUPAC name is 2-ethylsulfanyl-3-phosphonobutanedioic acid.

Molecular Properties

Compound Name	2-ethylsulfanyl-3-phosphonobutanedioic acid
PubChem CID	21478380
Molecular Formula	C₆H₁₁O₇PS
Molecular Weight	258.19 g/mol
Exact Mass	258.00
IUPAC Name	2-ethylsulfanyl-3-phosphonobutanedioic acid
SMILES	CCSC(C(=O)O)C(C(=O)O)P(=O)(O)O
InChI	InChI=1S/C6H11O7PS/c1-2-15-4(6(9)10)3(5(7)8)14(11,12)13/h3-4H,2H2,1H3,(H,7,8)(H,9,10)(H2,11,12,13)
InChIKey	YMKJJNPESJXCGM-UHFFFAOYSA-N
XLogP	-0.18
TPSA	132.13 Å²
H-Bond Donors	4
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	15
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	258.19
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-3-phosphonobutanedioic acid?

The IUPAC name of 2-ethylsulfanyl-3-phosphonobutanedioic acid (CID 21478380) is 2-ethylsulfanyl-3-phosphonobutanedioic acid.

What is the SMILES notation for 2-ethylsulfanyl-3-phosphonobutanedioic acid?

The canonical SMILES for 2-ethylsulfanyl-3-phosphonobutanedioic acid is CCSC(C(=O)O)C(C(=O)O)P(=O)(O)O.

What is the InChIKey of 2-ethylsulfanyl-3-phosphonobutanedioic acid?

The InChIKey is YMKJJNPESJXCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O7PS/c1-2-15-4(6(9)10)3(5(7)8)14(11,12)13/h3-4H,2H2,1H3,(H,7,8)(H,9,10)(H2,11,12,13).

What are the key properties of 2-ethylsulfanyl-3-phosphonobutanedioic acid?

2-ethylsulfanyl-3-phosphonobutanedioic acid has a molecular weight of 258.19 g/mol, XLogP of -0.18, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfanyl-3-phosphonobutanedioic acid is sourced from PubChem (CID 21478380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 21478380 — identifiers, structure, computed properties (public domain)

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